Rippling of two-dimensional materials by line defects

TL;DR

This paper explores how line defects can be used to control rippling in two-dimensional materials like graphene, combining multi-scale simulations to understand their impact on mechanical properties.

Contribution

It introduces a multi-scale simulation approach to study the effect of line defects on rippling and mechanical behavior in 2D materials, providing new insights for material modification.

Findings

Line defects induce significant rippling in 2D materials.

Rippling leads to out-of-plane rigidification and in-plane softening.

Non-linear elastic behavior is observed due to defect networks.

Abstract

Two-dimensional materials and their mechanical properties are known to be profoundly affected by rippling deformations. However, although ripples are fairly well understood, less is known about their origin and controlled modification. Here, motivated by recent reports of laser-controlled creation of line defects in graphene, we investigate how line defects could be used to control rippling in graphene and other two-dimensional materials. By sequential multi-scale coupling of density-functional tight-binding and continuum elasticity simulations, we quantify the amount of rippling when the number and the cumulative length of the line defects increase. Simulations show that elastic sheets with networks of line defects create rippling that induces considerable out-of-plane rigidification and in-plane softening with non-linear elastic behavior. We hope that these insights help to guide experimental attempts to modify the mechanical properties of graphene and other two-dimensional materials.